Proof of concept: Mogul report on PDB-CCD ideal coordinates
- For a given wwPDB chemical components definition (PDB-CCD) run the Mogul tool the chemical description from PDB-CCD
- Produce an html format report for the PDB-CCD ideal coordinates
- Use Global Phasing Buster-Report detailed ligand report example as a starting point - want coloured 2D diagrams to show which bonds/angles/torsions/rings are outliers.
- use ccd_utils with rdkit code
- for Mogul use the CSD Python API rather than directly running Mogul